N-[6-methoxy-2-oxo-4-(1-propyl-1H-imidazol-2-yl)-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide

• ChemBase编号: 540145
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(C2c3c(NC(=O)C2)cc(NS(=O)(=O)C)c(c3)OC)n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1C1CC(=O)Nc2c1cc(OC)c(c2)NS(=O)(=O)C
• InChI: InChI=1S/C17H22N4O4S/c1-4-6-21-7-5-18-17(21)12-9-16(22)19-13-10-14(20-26(3,23)24)15(25-2)8-11(12)13/h5,7-8,10,12,20H,4,6,9H2,1-3H3,(H,19,22)
• InChIKey: DGKRUOOSTRPZHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6-methoxy-2-oxo-4-(1-propyl-1H-imidazol-2-yl)-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide
• IUPAC传统名: N-[6-methoxy-2-oxo-4-(1-propylimidazol-2-yl)-3,4-dihydro-1H-quinolin-7-yl]methanesulfonamide
• 别名: N-[6-methoxy-2-oxo-4-(1-propyl-1H-imidazol-2-yl)-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.498562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3664767
• LogD (pH = 7.4): 0.010283961
• Log P: 0.09292725
• 摩尔折射率: 98.5513 cm^3
• 极化性: 37.902374 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.34
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 5